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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 00:23:00 UTC

Update Date

2021-09-26 22:57:01 UTC

HMDB ID

HMDB0247376

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2-Amino-5-phosphonopentanoic acid

Description

2-Amino-5-phosphonopentanoic acid, also known as 2-amino-5-phosphonovalerate or app acid, belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon). Based on a literature review a significant number of articles have been published on 2-Amino-5-phosphonopentanoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-amino-5-phosphonopentanoic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-Amino-5-phosphonopentanoic acid is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       0.206  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.206  -3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.127  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.127  -6.160   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -2.461  -6.930   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       0.206  -6.930   0.000  0.00  0.00           O+0
HETATM    7  N   UNK     0      -2.461  -3.850   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       1.540  -1.540   0.000  0.00  0.00           C+0
HETATM    9  P   UNK     0       1.540   0.000   0.000  0.00  0.00           P+0
HETATM   10  O   UNK     0       1.540   1.540   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       3.080  -0.000   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    2    8                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    7                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4                                                            
CONECT    7    3                                                            
CONECT    8    1    9                                                       
CONECT    9    8   10   11   12                                             
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    9                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2-Amino-5-phosphonovaleric acid	ChEBI
2-Amino-5-phosphopentanoic acid	ChEBI
2-Amino-5-phosphovaleric acid	ChEBI
2-Amino-5-phosphonovalerate	Generator
2-Amino-5-phosphopentanoate	Generator
2-Amino-5-phosphovalerate	Generator
2-Amino-5-phosphonopentanoate	Generator
APP acid	HMDB
APV acid	HMDB

Chemical Formula

C₅H₁₂NO₅P

Average Molecular Weight

197.127

Monoisotopic Molecular Weight

197.045309488

IUPAC Name

2-amino-5-phosphonopentanoic acid

Traditional Name

2-amino-5-phosphovaleric acid

CAS Registry Number

Not Available

SMILES

NC(CCCP(O)(O)=O)C(O)=O

InChI Identifier

InChI=1S/C5H12NO5P/c6-4(5(7)8)2-1-3-12(9,10)11/h4H,1-3,6H2,(H,7,8)(H2,9,10,11)

InChI Key

VOROEQBFPPIACJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acids

Alternative Parents

Substituents

Alpha-amino acid
Fatty acid
Organophosphonic acid
Organophosphonic acid derivative
Amino acid
Carboxylic acid
Monocarboxylic acid or derivatives
Organic nitrogen compound
Primary amine
Organophosphorus compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Primary aliphatic amine
Organic oxygen compound
Carbonyl group
Amine
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

non-proteinogenic alpha-amino acid (CHEBI:138644 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-2.4	ALOGPS
logP	-3.2	ChemAxon
logS	-0.8	ALOGPS
pKa (Strongest Acidic)	1.67	ChemAxon
pKa (Strongest Basic)	9.56	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	120.85 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	40.59 m³·mol⁻¹	ChemAxon
Polarizability	17.18 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	130.685	30932474
DeepCCS	[M-H]-	126.853	30932474
DeepCCS	[M-2H]-	164.496	30932474
DeepCCS	[M+Na]+	139.821	30932474
AllCCS	[M+H]+	140.9	32859911
AllCCS	[M+H-H2O]+	137.2	32859911
AllCCS	[M+NH4]+	144.4	32859911
AllCCS	[M+Na]+	145.4	32859911
AllCCS	[M-H]-	133.9	32859911
AllCCS	[M+Na-2H]-	135.4	32859911
AllCCS	[M+HCOO]-	137.0	32859911

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-Amino-5-phosphonopentanoic acid,1TMS,isomer #2	C[Si](C)(C)OP(=O)(O)CCCC(N)C(=O)O	1951.9	Semi standard non polar	33892256
2-Amino-5-phosphonopentanoic acid,1TMS,isomer #2	C[Si](C)(C)OP(=O)(O)CCCC(N)C(=O)O	1789.6	Standard non polar	33892256
2-Amino-5-phosphonopentanoic acid,1TMS,isomer #2	C[Si](C)(C)OP(=O)(O)CCCC(N)C(=O)O	3382.1	Standard polar	33892256
2-Amino-5-phosphonopentanoic acid,2TMS,isomer #1	C[Si](C)(C)OC(=O)C(N)CCCP(=O)(O)O[Si](C)(C)C	1927.7	Semi standard non polar	33892256
2-Amino-5-phosphonopentanoic acid,2TMS,isomer #1	C[Si](C)(C)OC(=O)C(N)CCCP(=O)(O)O[Si](C)(C)C	1915.3	Standard non polar	33892256
2-Amino-5-phosphonopentanoic acid,2TMS,isomer #1	C[Si](C)(C)OC(=O)C(N)CCCP(=O)(O)O[Si](C)(C)C	2818.4	Standard polar	33892256
2-Amino-5-phosphonopentanoic acid,2TMS,isomer #2	C[Si](C)(C)NC(CCCP(=O)(O)O)C(=O)O[Si](C)(C)C	1998.8	Semi standard non polar	33892256
2-Amino-5-phosphonopentanoic acid,2TMS,isomer #2	C[Si](C)(C)NC(CCCP(=O)(O)O)C(=O)O[Si](C)(C)C	1917.0	Standard non polar	33892256
2-Amino-5-phosphonopentanoic acid,2TMS,isomer #2	C[Si](C)(C)NC(CCCP(=O)(O)O)C(=O)O[Si](C)(C)C	2916.0	Standard polar	33892256
2-Amino-5-phosphonopentanoic acid,2TMS,isomer #3	C[Si](C)(C)OP(=O)(CCCC(N)C(=O)O)O[Si](C)(C)C	1970.0	Semi standard non polar	33892256
2-Amino-5-phosphonopentanoic acid,2TMS,isomer #3	C[Si](C)(C)OP(=O)(CCCC(N)C(=O)O)O[Si](C)(C)C	1905.3	Standard non polar	33892256
2-Amino-5-phosphonopentanoic acid,2TMS,isomer #3	C[Si](C)(C)OP(=O)(CCCC(N)C(=O)O)O[Si](C)(C)C	2869.3	Standard polar	33892256
2-Amino-5-phosphonopentanoic acid,2TMS,isomer #4	C[Si](C)(C)NC(CCCP(=O)(O)O[Si](C)(C)C)C(=O)O	2048.5	Semi standard non polar	33892256
2-Amino-5-phosphonopentanoic acid,2TMS,isomer #4	C[Si](C)(C)NC(CCCP(=O)(O)O[Si](C)(C)C)C(=O)O	1946.3	Standard non polar	33892256
2-Amino-5-phosphonopentanoic acid,2TMS,isomer #4	C[Si](C)(C)NC(CCCP(=O)(O)O[Si](C)(C)C)C(=O)O	2688.3	Standard polar	33892256
2-Amino-5-phosphonopentanoic acid,2TMS,isomer #5	C[Si](C)(C)N(C(CCCP(=O)(O)O)C(=O)O)[Si](C)(C)C	2164.0	Semi standard non polar	33892256
2-Amino-5-phosphonopentanoic acid,2TMS,isomer #5	C[Si](C)(C)N(C(CCCP(=O)(O)O)C(=O)O)[Si](C)(C)C	2004.7	Standard non polar	33892256
2-Amino-5-phosphonopentanoic acid,2TMS,isomer #5	C[Si](C)(C)N(C(CCCP(=O)(O)O)C(=O)O)[Si](C)(C)C	3067.9	Standard polar	33892256
2-Amino-5-phosphonopentanoic acid,3TMS,isomer #1	C[Si](C)(C)OC(=O)C(N)CCCP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	1945.7	Semi standard non polar	33892256
2-Amino-5-phosphonopentanoic acid,3TMS,isomer #1	C[Si](C)(C)OC(=O)C(N)CCCP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	1989.8	Standard non polar	33892256
2-Amino-5-phosphonopentanoic acid,3TMS,isomer #1	C[Si](C)(C)OC(=O)C(N)CCCP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2515.8	Standard polar	33892256
2-Amino-5-phosphonopentanoic acid,3TMS,isomer #2	C[Si](C)(C)NC(CCCP(=O)(O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2018.0	Semi standard non polar	33892256
2-Amino-5-phosphonopentanoic acid,3TMS,isomer #2	C[Si](C)(C)NC(CCCP(=O)(O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2014.3	Standard non polar	33892256
2-Amino-5-phosphonopentanoic acid,3TMS,isomer #2	C[Si](C)(C)NC(CCCP(=O)(O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2408.4	Standard polar	33892256
2-Amino-5-phosphonopentanoic acid,3TMS,isomer #3	C[Si](C)(C)OC(=O)C(CCCP(=O)(O)O)N([Si](C)(C)C)[Si](C)(C)C	2160.4	Semi standard non polar	33892256
2-Amino-5-phosphonopentanoic acid,3TMS,isomer #3	C[Si](C)(C)OC(=O)C(CCCP(=O)(O)O)N([Si](C)(C)C)[Si](C)(C)C	2061.7	Standard non polar	33892256
2-Amino-5-phosphonopentanoic acid,3TMS,isomer #3	C[Si](C)(C)OC(=O)C(CCCP(=O)(O)O)N([Si](C)(C)C)[Si](C)(C)C	2726.0	Standard polar	33892256
2-Amino-5-phosphonopentanoic acid,3TMS,isomer #4	C[Si](C)(C)NC(CCCP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O	2063.6	Semi standard non polar	33892256
2-Amino-5-phosphonopentanoic acid,3TMS,isomer #4	C[Si](C)(C)NC(CCCP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O	2026.6	Standard non polar	33892256
2-Amino-5-phosphonopentanoic acid,3TMS,isomer #4	C[Si](C)(C)NC(CCCP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O	2301.9	Standard polar	33892256
2-Amino-5-phosphonopentanoic acid,3TMS,isomer #5	C[Si](C)(C)OP(=O)(O)CCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2172.9	Semi standard non polar	33892256
2-Amino-5-phosphonopentanoic acid,3TMS,isomer #5	C[Si](C)(C)OP(=O)(O)CCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2069.6	Standard non polar	33892256
2-Amino-5-phosphonopentanoic acid,3TMS,isomer #5	C[Si](C)(C)OP(=O)(O)CCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2531.3	Standard polar	33892256
2-Amino-5-phosphonopentanoic acid,4TMS,isomer #1	C[Si](C)(C)NC(CCCP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2043.1	Semi standard non polar	33892256
2-Amino-5-phosphonopentanoic acid,4TMS,isomer #1	C[Si](C)(C)NC(CCCP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2082.5	Standard non polar	33892256
2-Amino-5-phosphonopentanoic acid,4TMS,isomer #1	C[Si](C)(C)NC(CCCP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2121.2	Standard polar	33892256
2-Amino-5-phosphonopentanoic acid,4TMS,isomer #2	C[Si](C)(C)OC(=O)C(CCCP(=O)(O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2148.0	Semi standard non polar	33892256
2-Amino-5-phosphonopentanoic acid,4TMS,isomer #2	C[Si](C)(C)OC(=O)C(CCCP(=O)(O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2122.4	Standard non polar	33892256
2-Amino-5-phosphonopentanoic acid,4TMS,isomer #2	C[Si](C)(C)OC(=O)C(CCCP(=O)(O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2329.2	Standard polar	33892256
2-Amino-5-phosphonopentanoic acid,4TMS,isomer #3	C[Si](C)(C)OP(=O)(CCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	2190.5	Semi standard non polar	33892256
2-Amino-5-phosphonopentanoic acid,4TMS,isomer #3	C[Si](C)(C)OP(=O)(CCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	2139.8	Standard non polar	33892256
2-Amino-5-phosphonopentanoic acid,4TMS,isomer #3	C[Si](C)(C)OP(=O)(CCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	2226.4	Standard polar	33892256
2-Amino-5-phosphonopentanoic acid,5TMS,isomer #1	C[Si](C)(C)OC(=O)C(CCCP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2177.5	Semi standard non polar	33892256
2-Amino-5-phosphonopentanoic acid,5TMS,isomer #1	C[Si](C)(C)OC(=O)C(CCCP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2169.1	Standard non polar	33892256
2-Amino-5-phosphonopentanoic acid,5TMS,isomer #1	C[Si](C)(C)OC(=O)C(CCCP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2112.3	Standard polar	33892256
2-Amino-5-phosphonopentanoic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(N)CCCP(=O)(O)O[Si](C)(C)C(C)(C)C	2384.8	Semi standard non polar	33892256
2-Amino-5-phosphonopentanoic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(N)CCCP(=O)(O)O[Si](C)(C)C(C)(C)C	2365.5	Standard non polar	33892256
2-Amino-5-phosphonopentanoic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(N)CCCP(=O)(O)O[Si](C)(C)C(C)(C)C	2935.7	Standard polar	33892256
2-Amino-5-phosphonopentanoic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CCCP(=O)(O)O)C(=O)O[Si](C)(C)C(C)(C)C	2454.4	Semi standard non polar	33892256
2-Amino-5-phosphonopentanoic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CCCP(=O)(O)O)C(=O)O[Si](C)(C)C(C)(C)C	2378.2	Standard non polar	33892256
2-Amino-5-phosphonopentanoic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CCCP(=O)(O)O)C(=O)O[Si](C)(C)C(C)(C)C	3003.2	Standard polar	33892256
2-Amino-5-phosphonopentanoic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OP(=O)(CCCC(N)C(=O)O)O[Si](C)(C)C(C)(C)C	2437.9	Semi standard non polar	33892256
2-Amino-5-phosphonopentanoic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OP(=O)(CCCC(N)C(=O)O)O[Si](C)(C)C(C)(C)C	2356.6	Standard non polar	33892256
2-Amino-5-phosphonopentanoic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OP(=O)(CCCC(N)C(=O)O)O[Si](C)(C)C(C)(C)C	2930.4	Standard polar	33892256
2-Amino-5-phosphonopentanoic acid,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CCCP(=O)(O)O[Si](C)(C)C(C)(C)C)C(=O)O	2498.3	Semi standard non polar	33892256
2-Amino-5-phosphonopentanoic acid,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CCCP(=O)(O)O[Si](C)(C)C(C)(C)C)C(=O)O	2379.2	Standard non polar	33892256
2-Amino-5-phosphonopentanoic acid,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CCCP(=O)(O)O[Si](C)(C)C(C)(C)C)C(=O)O	2819.1	Standard polar	33892256
2-Amino-5-phosphonopentanoic acid,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C(CCCP(=O)(O)O)C(=O)O)[Si](C)(C)C(C)(C)C	2579.4	Semi standard non polar	33892256
2-Amino-5-phosphonopentanoic acid,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C(CCCP(=O)(O)O)C(=O)O)[Si](C)(C)C(C)(C)C	2441.3	Standard non polar	33892256
2-Amino-5-phosphonopentanoic acid,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C(CCCP(=O)(O)O)C(=O)O)[Si](C)(C)C(C)(C)C	3078.1	Standard polar	33892256
2-Amino-5-phosphonopentanoic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(N)CCCP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2599.2	Semi standard non polar	33892256
2-Amino-5-phosphonopentanoic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(N)CCCP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2563.5	Standard non polar	33892256
2-Amino-5-phosphonopentanoic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(N)CCCP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2699.2	Standard polar	33892256
2-Amino-5-phosphonopentanoic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CCCP(=O)(O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2651.0	Semi standard non polar	33892256
2-Amino-5-phosphonopentanoic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CCCP(=O)(O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2628.3	Standard non polar	33892256
2-Amino-5-phosphonopentanoic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CCCP(=O)(O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2667.1	Standard polar	33892256
2-Amino-5-phosphonopentanoic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CCCP(=O)(O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2785.1	Semi standard non polar	33892256
2-Amino-5-phosphonopentanoic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CCCP(=O)(O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2690.1	Standard non polar	33892256
2-Amino-5-phosphonopentanoic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CCCP(=O)(O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2886.9	Standard polar	33892256
2-Amino-5-phosphonopentanoic acid,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CCCP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)O	2724.9	Semi standard non polar	33892256
2-Amino-5-phosphonopentanoic acid,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CCCP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)O	2604.3	Standard non polar	33892256
2-Amino-5-phosphonopentanoic acid,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CCCP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)O	2591.1	Standard polar	33892256
2-Amino-5-phosphonopentanoic acid,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OP(=O)(O)CCCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2798.9	Semi standard non polar	33892256
2-Amino-5-phosphonopentanoic acid,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OP(=O)(O)CCCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2660.8	Standard non polar	33892256
2-Amino-5-phosphonopentanoic acid,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OP(=O)(O)CCCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2745.0	Standard polar	33892256
2-Amino-5-phosphonopentanoic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CCCP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2862.2	Semi standard non polar	33892256
2-Amino-5-phosphonopentanoic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CCCP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2766.0	Standard non polar	33892256
2-Amino-5-phosphonopentanoic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CCCP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2531.9	Standard polar	33892256
2-Amino-5-phosphonopentanoic acid,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CCCP(=O)(O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3004.2	Semi standard non polar	33892256
2-Amino-5-phosphonopentanoic acid,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CCCP(=O)(O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2863.6	Standard non polar	33892256
2-Amino-5-phosphonopentanoic acid,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CCCP(=O)(O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2650.2	Standard polar	33892256
2-Amino-5-phosphonopentanoic acid,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OP(=O)(CCCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3021.7	Semi standard non polar	33892256
2-Amino-5-phosphonopentanoic acid,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OP(=O)(CCCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2812.4	Standard non polar	33892256
2-Amino-5-phosphonopentanoic acid,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OP(=O)(CCCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2575.0	Standard polar	33892256
2-Amino-5-phosphonopentanoic acid,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CCCP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3209.8	Semi standard non polar	33892256
2-Amino-5-phosphonopentanoic acid,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CCCP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2972.2	Standard non polar	33892256
2-Amino-5-phosphonopentanoic acid,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CCCP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2578.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Amino-5-phosphonopentanoic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0fal-9500000000-b6e56bd85627a1681322	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Amino-5-phosphonopentanoic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Amino-5-phosphonopentanoic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Amino-5-phosphonopentanoic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Amino-5-phosphonopentanoic acid GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Amino-5-phosphonopentanoic acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Amino-5-phosphonopentanoic acid GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Amino-5-phosphonopentanoic acid GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Amino-5-phosphonopentanoic acid 10V, Positive-QTOF	splash10-001j-0900000000-fad9071ddf7c890d2c74	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Amino-5-phosphonopentanoic acid 20V, Positive-QTOF	splash10-05fr-9300000000-a5d3231419afbb8bb772	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Amino-5-phosphonopentanoic acid 40V, Positive-QTOF	splash10-00di-9000000000-0027a582025da39ac5f4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Amino-5-phosphonopentanoic acid 10V, Negative-QTOF	splash10-0002-0900000000-a98d4f1d6beb892108dd	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Amino-5-phosphonopentanoic acid 20V, Negative-QTOF	splash10-01ta-9800000000-924cd90b99a73ed3f2ff	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Amino-5-phosphonopentanoic acid 40V, Negative-QTOF	splash10-004i-9000000000-a5e502a2627af2048a1f	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

1179

KEGG Compound ID

C13734

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

1216

PDB ID

Not Available

ChEBI ID

138644

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for 2-Amino-5-phosphonopentanoic acid (HMDB0247376)

MOL for HMDB0247376 (2-Amino-5-phosphonopentanoic acid)

3D MOL for HMDB0247376 (2-Amino-5-phosphonopentanoic acid)

3D SDF for HMDB0247376 (2-Amino-5-phosphonopentanoic acid)

3D-SDF for HMDB0247376 (2-Amino-5-phosphonopentanoic acid)

PDB for HMDB0247376 (2-Amino-5-phosphonopentanoic acid)

3D PDB for HMDB0247376 (2-Amino-5-phosphonopentanoic acid)

SMILES for HMDB0247376 (2-Amino-5-phosphonopentanoic acid)

INCHI for HMDB0247376 (2-Amino-5-phosphonopentanoic acid)

Structure for HMDB0247376 (2-Amino-5-phosphonopentanoic acid)

3D Structure for HMDB0247376 (2-Amino-5-phosphonopentanoic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra